PC-Compounds ::= { { id { id cid 14536583 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { s, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 25, 25, 25, 26, 26, 27, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 12, 24, 6, 8, 9, 7, 14, 19, 18, 24, 51, 7, 10, 30, 31, 32, 11, 13, 12, 17, 33, 34, 35, 20, 23, 16, 36, 27, 38, 39, 18, 21, 25, 37, 22, 24, 26, 40, 41, 42, 43, 44, 45, 22, 46, 29, 47, 48, 49, 28, 50, 52, 53, 54, 28, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 10, below 30, parity any, type tetrahedral }, tetrahedral { center 15, above 18, top 21, bottom 25, below 37, parity any, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -24697, 10, -4 }, { 37244, 10, -4 }, { -17361, 10, -4 }, { -9308, 10, -4 }, { 33177, 10, -4 }, { -13641, 10, -4 }, { -12701, 10, -4 }, { -6853, 10, -4 }, { -31191, 10, -4 }, { -591, 10, -4 }, { -9, 10, -1 }, { -3575, 10, -3 }, { 6065, 10, -4 }, { -20963, 10, -4 }, { 53939, 10, -4 }, { 16391, 10, -4 }, { -40962, 10, -4 }, { 45999, 10, -4 }, { -4172, 10, -4 }, { 1438, 10, -4 }, { 57815, 10, -4 }, { 14084, 10, -4 }, { -49473, 10, -4 }, { 29582, 10, -4 }, { 46301, 10, -4 }, { -54584, 10, -4 }, { -17413, 10, -4 }, { -58847, 10, -4 }, { 65472, 10, -4 }, { -21145, 10, -4 }, { -5242, 10, -4 }, { -21896, 10, -4 }, { -1771, 10, -4 }, { 1498, 10, -4 }, { 8237, 10, -4 }, { 8123, 10, -4 }, { 63225, 10, -4 }, { -24627, 10, -4 }, { -29265, 10, -4 }, { -38471, 10, -4 }, { 43859, 10, -4 }, { 51893, 10, -4 }, { 48, 10, -4 }, { -11842, 10, -4 }, { 4156, 10, -4 }, { -18, 10, -3 }, { 64038, 10, -4 }, { 48861, 10, -4 }, { 2196, 10, -3 }, { -53011, 10, -4 }, { 2673, 10, -3 }, { 52591, 10, -4 }, { 434, 10, -2 }, { 37249, 10, -4 }, { -61824, 10, -4 }, { -25638, 10, -4 }, { -8458, 10, -4 }, { -15889, 10, -4 }, { -69419, 10, -4 }, { 6908, 10, -3 }, { 59215, 10, -4 }, { 7416, 10, -3 } }, y { { 32376, 10, -4 }, { 18115, 10, -4 }, { 2273, 10, -4 }, { -33433, 10, -4 }, { -1498, 10, -4 }, { -11595, 10, -4 }, { -19404, 10, -4 }, { 11411, 10, -4 }, { 5315, 10, -4 }, { -11522, 10, -4 }, { 25323, 10, -4 }, { 18623, 10, -4 }, { 7076, 10, -4 }, { -40885, 10, -4 }, { -10811, 10, -4 }, { 16084, 10, -4 }, { -4703, 10, -4 }, { -7659, 10, -4 }, { -39402, 10, -4 }, { 34342, 10, -4 }, { 1682, 10, -4 }, { 29731, 10, -4 }, { 2159, 10, -3 }, { 11152, 10, -4 }, { -2066, 10, -3 }, { -1694, 10, -4 }, { -55376, 10, -4 }, { 11464, 10, -4 }, { 12084, 10, -4 }, { -15918, 10, -4 }, { -14924, 10, -4 }, { -18646, 10, -4 }, { -19196, 10, -4 }, { -2488, 10, -4 }, { -15285, 10, -4 }, { -3149, 10, -4 }, { -15766, 10, -4 }, { -36629, 10, -4 }, { -40516, 10, -4 }, { -15233, 10, -4 }, { -16999, 10, -4 }, { -1476, 10, -4 }, { -49352, 10, -4 }, { -40076, 10, -4 }, { -3347, 10, -3 }, { 45087, 10, -4 }, { -141, 10, -3 }, { 6383, 10, -4 }, { 36942, 10, -4 }, { 31855, 10, -4 }, { -6775, 10, -4 }, { -23911, 10, -4 }, { -29595, 10, -4 }, { -16184, 10, -4 }, { -9673, 10, -4 }, { -6016, 10, -3 }, { -56182, 10, -4 }, { -61199, 10, -4 }, { 13852, 10, -4 }, { 20007, 10, -4 }, { 16825, 10, -4 }, { 7617, 10, -4 } }, z { { 5764, 10, -4 }, { -16441, 10, -4 }, { 3214, 10, -4 }, { -4752, 10, -4 }, { -476, 10, -3 }, { 6303, 10, -4 }, { -6865, 10, -4 }, { 545, 10, -4 }, { 2495, 10, -4 }, { 1423, 10, -3 }, { 1145, 10, -4 }, { 3289, 10, -4 }, { -3164, 10, -4 }, { 3, 10, -3 }, { 5456, 10, -4 }, { -5912, 10, -4 }, { 603, 10, -4 }, { -7313, 10, -4 }, { -17091, 10, -4 }, { -1584, 10, -4 }, { 13601, 10, -4 }, { -5089, 10, -4 }, { 2496, 10, -4 }, { -9549, 10, -4 }, { 14376, 10, -4 }, { -228, 10, -4 }, { 2898, 10, -4 }, { 753, 10, -4 }, { 5549, 10, -4 }, { 13024, 10, -4 }, { -13471, 10, -4 }, { -1279, 10, -3 }, { 22054, 10, -4 }, { 20066, 10, -4 }, { 8998, 10, -4 }, { -5856, 10, -4 }, { 232, 10, -3 }, { 9429, 10, -4 }, { -7139, 10, -4 }, { -111, 10, -4 }, { -12643, 10, -4 }, { -14154, 10, -4 }, { -15371, 10, -4 }, { -24893, 10, -4 }, { -21061, 10, -4 }, { -991, 10, -4 }, { 22091, 10, -4 }, { 17848, 10, -4 }, { -7093, 10, -4 }, { 323, 10, -3 }, { 996, 10, -4 }, { 22736, 10, -4 }, { 8749, 10, -4 }, { 18608, 10, -4 }, { -1604, 10, -4 }, { 8334, 10, -4 }, { 9154, 10, -4 }, { -6241, 10, -4 }, { 145, 10, -4 }, { 12191, 10, -4 }, { -2039, 10, -4 }, { 613, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00DDCF870000002F" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1043279, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45701, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10939801 23 18410011070375790120", "1100329 8 18409447028835887947", "11578080 2 16841640346737860201", "12788726 201 18271542921906077912", "12839892 36 18194959639049201337", "13140716 1 18196370540253891832", "1361 2 18266181638626101834", "14394314 77 18336828589316074537", "14705955 166 17488734567986936040", "14725015 67 17979641135022245534", "14790565 3 18267583498718269681", "15131766 46 15432037767033354670", "15403338 16 17096923564446889834", "16719943 64 18411420605110961119", "16728300 4 17679286490915412987", "18681886 176 18411409627527961313", "19319366 153 17821725010096158418", "19591789 44 18339087111527998249", "20028762 73 18272931601197113423", "20511986 3 18114453535756822508", "20775438 99 16763630044545934807", "21133410 171 17191456559817075558", "21703447 108 17622440962443873448", "21859007 373 17896583021194951628", "22113638 7 18409167718585874796", "22223350 30 18128817632865576683", "229767 44 18266167354081768754", "23559900 14 18341053020738490952", "3004659 81 18114191817608574948", "3178227 256 18336561468926454785", "3383291 50 18410295821906444555", "38695281 34 18337673010456789955", "3882209 13 17479984902923289838", "4017518 198 17988648454805317726", "463206 1 18334855069412957658", "5085150 59 18264759983271370049", "5104073 3 18341623632966284145", "6138700 20 18265059045785476766", "79837 15 18340780268850473123", "9953998 17 18271227401677628160", "9981440 41 18336837368861308099" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57984, 10, -2 }, { 1235, 10, -2 }, { 567, 10, -2 }, { 116, 10, -2 }, { 1078, 10, -2 }, { 757, 10, -2 }, { 6, 10, -2 }, { -338, 10, -2 }, { -289, 10, -2 }, { -379, 10, -2 }, { 71, 10, -2 }, { 117, 10, -2 }, { 41, 10, -2 }, { -122, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1199479, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3341, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 47, 72, 152, 76, 134, 36, 173, 49, 144, 159, 67, 165, 120, 181, 84, 62, 141, 138, 117, 188, 154, 191, 143, 122, 5, 78, 166, 110, 189, 106, 139, 186, 31, 164, 6, 43, 29, 130, 160, 22, 61, 56, 156, 99, 34, 51, 11, 57, 168, 190, 96, 147, 151, 75, 101, 27, 136, 158, 92, 24, 174, 171, 149, 9, 116, 129, 169, 89, 93, 16, 82, 148, 94, 38, 109, 145, 86, 32, 65, 73, 140, 10, 68, 111, 128, 30, 163, 102, 119, 137, 105, 133, 70, 95, 115, 185, 48, 55, 50, 157, 175, 176, 126, 26, 170, 25, 100, 153, 8, 59, 58, 91, 150, 74, 3, 180, 121, 39, 184, 112, 192, 104, 146, 135, 80, 33, 21, 194, 46, 167, 44, 124, 97, 113, 85, 127, 179, 90, 54, 20, 162, 155, 123, 53, 1, 4, 2, 45, 28, 15, 193, 182, 88, 87, 142, 60, 172, 23, 132, 14, 178, 118, 103, 183, 81, 41, 114, 161, 131, 18, 52, 108, 125, 83, 66, 187, 19, 107, 177, 35, 79, 69, 63, 71, 42, 13, 7, 98, 12, 64, 37, 77, 17, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.2", "11 0.1", "12 0.1", "13 -0.15", "14 0.27", "16 0.09", "17 -0.15", "18 0.3", "19 0.27", "2 -0.57", "20 -0.15", "22 -0.15", "23 -0.15", "24 0.54", "26 -0.15", "28 -0.15", "3 -0.57", "36 0.15", "4 -0.81", "40 0.15", "46 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.37", "55 0.15", "59 0.15", "6 0.37", "7 0.27", "8 0.1", "9 0.1" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 94, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 2 acceptor", "1 25 hydrophobe", "1 29 hydrophobe", "1 3 cation", "1 4 cation", "1 5 donor", "6 1 3 8 9 11 12 rings", "6 8 11 13 16 20 22 rings", "6 9 12 17 23 26 28 rings" } } }, count { heavy-atom 29, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }